1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C19H19ClF3N3O2S — CID 46680214

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1
InChIInChI=1S/C19H19ClF3N3O2S/c20-14-11-13(19(21,22)23)12-24-18(14)26-7-2-6-25(8-9-26)17(28)5-4-15(27)16-3-1-10-29-16/h1,3,10-12H,2,4-9H2
InChIKeySVGUWKVJVASNIB-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 46680214) has the molecular formula C19H19ClF3N3O2S and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID46680214
Molecular FormulaC19H19ClF3N3O2S
Molecular Weight445.89 g/mol
Exact Mass445.08
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1
InChIInChI=1S/C19H19ClF3N3O2S/c20-14-11-13(19(21,22)23)12-24-18(14)26-7-2-6-25(8-9-26)17(28)5-4-15(27)16-3-1-10-29-16/h1,3,10-12H,2,4-9H2
InChIKeySVGUWKVJVASNIB-UHFFFAOYSA-N
XLogP4.52
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 55770993
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131950433
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 30454346
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
CID 43003200
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 46680214) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is SVGUWKVJVASNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2S/c20-14-11-13(19(21,22)23)12-24-18(14)26-7-2-6-25(8-9-26)17(28)5-4-15(27)16-3-1-10-29-16/h1,3,10-12H,2,4-9H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 445.89 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 46680214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).